1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine

C17H21N3S — CID 111259689

IUPAC1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NC1CC1c1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-18-17(19-12-14-9-6-10-21-14)20-16-11-15(16)13-7-4-3-5-8-13/h3-10,15-16H,2,11-12H2,1H3,(H2,18,19,20)
InChIKeyIPEHVBGVCOXVEC-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.36
Rot. Bonds5

About 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine

1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259689) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111259689
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NC1CC1c1ccccc1
InChIInChI=1S/C17H21N3S/c1-2-18-17(19-12-14-9-6-10-21-14)20-16-11-15(16)13-7-4-3-5-8-13/h3-10,15-16H,2,11-12H2,1H3,(H2,18,19,20)
InChIKeyIPEHVBGVCOXVEC-UHFFFAOYSA-N
XLogP3.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-diethyl-3-(2-phenylcyclopropyl)guanidine
CID 47091817
1-ethyl-2-(2-methylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 111180959
2-butyl-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111152146
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111954848
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617167
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-phenylcyclopropyl)guanidine
CID 111251167
1-ethyl-3-(2-phenylcyclopropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586603
1-ethyl-2-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine
CID 111666686
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 109408416
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
1-amino-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 116513135

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine (CID 111259689) is 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NC1CC1c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is IPEHVBGVCOXVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-18-17(19-12-14-9-6-10-21-14)20-16-11-15(16)13-7-4-3-5-8-13/h3-10,15-16H,2,11-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine?
1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 299.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).